1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 704736
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)NC)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1cnc(nc1)NC)C)O
• InChI: InChI=1S/C12H18N6O/c1-4-10(19)7-18-11(16-8(2)17-18)9-5-14-12(13-3)15-6-9/h5-6,10,19H,4,7H2,1-3H3,(H,13,14,15)
• InChIKey: COBDTMLATNWMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.707294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6580396
• LogD (pH = 7.4): 0.6582981
• Log P: 0.6583014
• 摩尔折射率: 95.9007 cm^3
• 极化性: 27.40485 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.49
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5